#------------------------------------------------------------------------------
#$Date: 2017-07-23 20:46:58 +0300 (Sun, 23 Jul 2017) $
#$Revision: 198932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/98/2019805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019805
loop_
_publ_author_name
'Smith, Graham'
_publ_section_title
;
 Low-dimensional coordination polymeric structures in alkali metal complex
 salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D)
;
_journal_coeditor_code           KY3071
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961500056X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Rb (C8 H5 Cl2 O3) (H2 O)0.5]'
_chemical_formula_moiety         'C8 H6 Cl2 O3.5 Rb'
_chemical_formula_sum            'C8 H6 Cl2 O3.5 Rb'
_chemical_formula_weight         314.50
_chemical_name_common
'rubidium (2,4-dichlorophenoxy)acetate hemihydrate'
_chemical_name_systematic
Poly[μ-aqua-bis[μ₃-2-(2,4-dichlorophenoxy)acetato-κ⁴O¹:O^1'^:O^1'^,Cl]dirubidium(I)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 103.231(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   37.254(2)
_cell_length_b                   4.3589(3)
_cell_length_c                   13.2378(10)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      3.44
_cell_volume                     2092.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6951
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                1809
_reflns_number_total             2057
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ky3071sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2017-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H12 Cl4 O7 Rb2'
_cod_original_formula_weight         629.01
_cod_original_formula_moiety         'C16 H12 Cl4 O7 Rb2'
_cod_original_formula_iupac          '[Rb2 (C8 H5 Cl2 O3)2 (H2 O)]'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2092.6(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019805
_cod_database_fobs_code          2019805
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Rb Rb1 0.466190(10) 0.24997(5) 0.37141(2) 0.02230(10) Uani d . 1.000
Cl Cl2 0.37833(2) 0.43136(18) 0.27103(5) 0.0371(3) Uani d . 1.000
Cl Cl4 0.24780(2) 0.67498(18) 0.36032(6) 0.0368(2) Uani d . 1.000
O O1W 0.50000 -0.1821(6) 0.25000 0.0290(9) Uani d SD 1.000
O O11 0.39401(4) 0.0914(4) 0.46469(12) 0.0228(6) Uani d . 1.000
O O13 0.45789(5) -0.2380(3) 0.50066(15) 0.0246(6) Uani d . 1.000
O O14 0.44783(5) -0.4161(4) 0.65027(13) 0.0277(6) Uani d . 1.000
C C1 0.36003(7) 0.2255(5) 0.4462(2) 0.0196(8) Uani d . 1.000
C C2 0.34901(7) 0.3967(6) 0.35509(18) 0.0218(8) Uani d . 1.000
C C3 0.31509(7) 0.5390(6) 0.32949(18) 0.0245(8) Uani d . 1.000
C C4 0.29135(7) 0.5079(6) 0.3946(2) 0.0251(8) Uani d . 1.000
C C5 0.30147(7) 0.3470(6) 0.4854(2) 0.0269(9) Uani d . 1.000
C C6 0.33576(8) 0.2060(6) 0.5112(2) 0.0241(9) Uani d . 1.000
C C12 0.40380(6) -0.0845(6) 0.55864(18) 0.0194(8) Uani d . 1.000
C C13 0.43981(8) -0.2602(5) 0.5690(2) 0.0199(8) Uani d . 1.000
H H5 0.34270 0.09430 0.57430 0.0290 Uiso c R 1.000
H H1W 0.5182(8) -0.287(6) 0.289(2) 0.0550 Uiso d D 1.000
H H3 0.30820 0.65690 0.26770 0.0290 Uiso c R 1.000
H H6 0.28510 0.33190 0.53070 0.0320 Uiso c R 1.000
H H121 0.38370 -0.23190 0.56050 0.0230 Uiso c R 1.000
H H122 0.40610 0.05530 0.61870 0.0230 Uiso c R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Rb1 O1W . . 116.01(2) yes
Cl2 Rb1 O13 . . 100.88(4) yes
Cl2 Rb1 O13 . 1_565 79.83(4) yes
Cl2 Rb1 O13 . 3_656 163.59(3) yes
Cl2 Rb1 O14 . 4_554 63.98(4) yes
O1W Rb1 O13 . . 88.19(5) yes
O1W Rb1 O13 . 1_565 160.32(5) yes
O1W Rb1 O13 . 3_656 80.08(3) yes
O1W Rb1 O14 . 4_554 69.18(4) yes
O13 Rb1 O13 . 1_565 100.66(5) yes
O13 Rb1 O13 . 3_656 81.98(5) yes
O13 Rb1 O14 . 4_554 139.90(5) yes
O13 Rb1 O13 1_565 3_656 83.76(5) yes
O13 Rb1 O14 1_565 4_554 111.69(5) yes
O13 Rb1 O14 3_656 4_554 123.41(5) yes
Rb1 Cl2 C2 . . 115.37(9) yes
Rb1 O1W Rb1 . 2_655 100.33(8) yes
C1 O11 C12 . . 115.19(18) yes
Rb1 O13 C13 . . 131.05(14) yes
Rb1 O13 Rb1 . 1_545 100.66(6) yes
Rb1 O13 Rb1 . 3_656 98.02(5) yes
Rb1 O13 C13 1_545 . 121.38(13) yes
Rb1 O13 C13 3_656 . 100.85(17) yes
Rb1 O13 Rb1 1_545 3_656 96.24(5) yes
Rb1 O14 C13 4_555 . 132.73(15) yes
Rb1 O1W H1W 2_655 . 106.5(18) no
Rb1 O1W H1W . . 112.4(17) no
Rb1 O1W H1W . 2_655 106.5(19) no
H1W O1W H1W . 2_655 117(3) no
Rb1 O1W H1W 2_655 2_655 112.4(18) no
O11 C1 C2 . . 117.4(2) yes
O11 C1 C6 . . 124.9(2) yes
C2 C1 C6 . . 117.6(2) no
Cl2 C2 C1 . . 119.8(2) yes
C1 C2 C3 . . 121.6(2) no
Cl2 C2 C3 . . 118.64(19) yes
C2 C3 C4 . . 119.1(2) no
Cl4 C4 C5 . . 119.8(2) yes
Cl4 C4 C3 . . 119.3(2) yes
C3 C4 C5 . . 120.9(2) no
C4 C5 C6 . . 119.8(2) no
C1 C6 C5 . . 121.0(2) no
O11 C12 C13 . . 112.98(19) yes
O13 C13 C12 . . 120.4(2) yes
O14 C13 C12 . . 112.5(2) yes
O13 C13 O14 . . 127.1(3) yes
C2 C3 H3 . . 120.00 no
C4 C3 H3 . . 120.00 no
C4 C5 H5 . . 120.00 no
C6 C5 H5 . . 120.00 no
C1 C6 H6 . . 119.00 no
C5 C6 H6 . . 120.00 no
O11 C12 H121 . . 109.00 no
O11 C12 H122 . . 109.00 no
C13 C12 H121 . . 109.00 no
C13 C12 H122 . . 109.00 no
H121 C12 H122 . . 108.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 Cl2 . 3.3335(8) yes
Rb1 O1W . 2.9400(17) yes
Rb1 O13 . 2.7909(16) yes
Rb1 O13 1_565 2.8717(16) yes
Rb1 O13 3_656 2.946(2) yes
Rb1 O14 4_554 2.9403(17) yes
Cl2 C2 . 1.735(3) no
Cl4 C4 . 1.741(3) no
O11 C1 . 1.365(3) no
O11 C12 . 1.435(3) no
O13 C13 . 1.249(3) no
O14 C13 . 1.250(3) no
O1W H1W . 0.88(3) no
O1W H1W 2_655 0.88(3) no
C1 C6 . 1.386(4) no
C1 C2 . 1.398(3) no
C2 C3 . 1.379(4) no
C3 C4 . 1.376(4) no
C4 C5 . 1.368(4) no
C5 C6 . 1.388(4) no
C12 C13 . 1.523(4) no
C3 H3 . 0.9500 no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
C12 H121 . 0.9900 no
C12 H122 . 0.9900 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O14 3_646 0.88(3) 1.86(3) 2.723(2) 166(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl2 Rb1 O1W Rb1 . . 2_655 93.63(3) no
O13 Rb1 O1W Rb1 . . 2_655 -165.14(4) no
Cl2 Rb1 O13 C13 . . . -51.6(2) no
Cl2 Rb1 O13 Rb1 . . 1_545 98.44(5) no
Cl2 Rb1 O13 Rb1 . . 3_656 -163.62(4) no
O1W Rb1 O13 C13 . . . -167.8(2) no
O1W Rb1 O13 Rb1 . . 1_545 -17.71(5) no
O1W Rb1 O13 Rb1 . . 3_656 80.24(4) no
O13 Rb1 O13 C13 1_565 . . 30.0(2) no
O13 Rb1 O13 Rb1 1_565 . 1_545 180.00(6) no
O13 Rb1 O13 Rb1 1_565 . 3_656 -82.06(6) no
O13 Rb1 O13 C13 3_656 . . 112.0(2) no
O13 Rb1 O13 Rb1 3_656 . 1_545 -97.94(6) no
O13 Rb1 O13 Rb1 3_656 . 3_656 0.00(6) no
O14 Rb1 O13 C13 4_554 . . -113.9(2) no
O14 Rb1 O13 Rb1 4_554 . 1_545 36.17(11) no
O14 Rb1 O13 Rb1 4_554 . 3_656 134.11(7) no
Cl2 Rb1 O13 Rb1 . 1_565 1_565 -80.71(5) no
Cl2 Rb1 O13 C13 . 1_565 1_565 73.12(19) no
O13 Rb1 O13 Rb1 . 1_565 1_565 180.00(6) no
O13 Rb1 O13 C13 . 1_565 1_565 -26.2(2) no
O13 Rb1 O13 Rb1 . 3_656 3_656 0.00(6) no
O13 Rb1 O13 C13 . 3_656 3_656 134.61(13) no
Cl2 Rb1 O14 C13 . 4_554 4_554 -95.6(2) no
O13 Rb1 O14 C13 . 4_554 4_554 -20.3(3) no
O1W Rb1 Cl2 C2 . . . 129.66(11) no
O13 Rb1 Cl2 C2 . . . 36.34(11) no
O13 Rb1 Cl2 C2 1_565 . . -62.68(11) no
O14 Rb1 Cl2 C2 4_554 . . 176.96(11) no
Rb1 Cl2 C2 C1 . . . -16.8(2) no
Rb1 Cl2 C2 C3 . . . 163.54(18) no
C12 O11 C1 C2 . . . -179.3(2) no
C12 O11 C1 C6 . . . 1.1(3) no
C1 O11 C12 C13 . . . 173.03(19) no
Rb1 O13 C13 O14 . . . -147.62(19) no
Rb1 O13 C13 C12 . . . 32.0(3) no
Rb1 O13 C13 O14 1_545 . . 67.5(3) no
Rb1 O13 C13 C12 1_545 . . -112.9(2) no
Rb1 O13 C13 O14 3_656 . . -36.8(3) no
Rb1 O13 C13 C12 3_656 . . 142.8(2) no
Rb1 O14 C13 O13 4_555 . . 115.4(2) no
Rb1 O14 C13 C12 4_555 . . -64.3(3) no
O11 C1 C2 Cl2 . . . 0.0(3) no
O11 C1 C2 C3 . . . 179.6(2) no
C6 C1 C2 Cl2 . . . 179.61(19) no
C6 C1 C2 C3 . . . -0.7(4) no
O11 C1 C6 C5 . . . -179.2(2) no
C2 C1 C6 C5 . . . 1.2(4) no
Cl2 C2 C3 C4 . . . 178.7(2) no
C1 C2 C3 C4 . . . -0.9(4) no
C2 C3 C4 Cl4 . . . -177.6(2) no
C2 C3 C4 C5 . . . 2.2(4) no
Cl4 C4 C5 C6 . . . 178.1(2) no
C3 C4 C5 C6 . . . -1.7(4) no
C4 C5 C6 C1 . . . 0.0(4) no
O11 C12 C13 O13 . . . 1.3(3) no
O11 C12 C13 O14 . . . -179.0(2) no
